CID 71036114

C23H22BN2O4 — CID 71036114

IUPAC—
SMILESO=C[B]N1CCC[C@H]1CN1C(=O)C2(COc3cc4c(cc32)CCO4)c2ccccc21
InChIInChI=1S/C23H22BN2O4/c27-14-24-26-8-3-4-16(26)12-25-19-6-2-1-5-17(19)23(22(25)28)13-30-21-11-20-15(7-9-29-20)10-18(21)23/h1-2,5-6,10-11,14,16H,3-4,7-9,12-13H2/t16-,23?/m0/s1
InChIKeyNYLMWYDGHWJQDL-GZWBLTSWSA-N
MW401.25 g/mol
LogP1.92
Rot. Bonds4

About CID 71036114

CID 71036114 (PubChem CID 71036114) has the molecular formula C23H22BN2O4 and a molecular weight of 401.25 g/mol.

Molecular Properties

Compound NameCID 71036114
PubChem CID71036114
Molecular FormulaC23H22BN2O4
Molecular Weight401.25 g/mol
Exact Mass401.17
IUPAC Name—
SMILESO=C[B]N1CCC[C@H]1CN1C(=O)C2(COc3cc4c(cc32)CCO4)c2ccccc21
InChIInChI=1S/C23H22BN2O4/c27-14-24-26-8-3-4-16(26)12-25-19-6-2-1-5-17(19)23(22(25)28)13-30-21-11-20-15(7-9-29-20)10-18(21)23/h1-2,5-6,10-11,14,16H,3-4,7-9,12-13H2/t16-,23?/m0/s1
InChIKeyNYLMWYDGHWJQDL-GZWBLTSWSA-N
XLogP1.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 71036114?
The IUPAC name of CID 71036114 (CID 71036114) is not available.
What is the SMILES notation for CID 71036114?
The canonical SMILES for CID 71036114 is O=C[B]N1CCC[C@H]1CN1C(=O)C2(COc3cc4c(cc32)CCO4)c2ccccc21.
What is the InChIKey of CID 71036114?
The InChIKey is NYLMWYDGHWJQDL-GZWBLTSWSA-N. The full InChI is InChI=1S/C23H22BN2O4/c27-14-24-26-8-3-4-16(26)12-25-19-6-2-1-5-17(19)23(22(25)28)13-30-21-11-20-15(7-9-29-20)10-18(21)23/h1-2,5-6,10-11,14,16H,3-4,7-9,12-13H2/t16-,23?/m0/s1.
What are the key properties of CID 71036114?
CID 71036114 has a molecular weight of 401.25 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71036114 is sourced from PubChem (CID 71036114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).